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BioLiP

PDB CCD ID: K8T
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N2 O3
InChI: InChI=1S/C21H20N2O3/c24-19-7-4-14-23(21(19)26)15-20(25)22-13-12-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-11,14,24H,12-13,15H2,(H,22,25)
InChIKey: XKRQSRFKBWMVSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)CCNC(=O)CN3C=CC=C(C3=O)O
CACTVS 3.385OC1=CC=CN(CC(=O)NCCc2ccc(cc2)c3ccccc3)C1=O
Name:2-(3-oxidanyl-2-oxidanylidene-pyridin-1-yl)-~{N}-[2-(4-phenylphenyl)ethyl]ethanamide
ChEMBL: CHEMBL4445197
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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